methyl (2R)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-phenylpropanoate

• ChemBase ID: 180752
• Molecular Formular: C29H25NO9
• Molecular Mass: 531.5101
• Monoisotopic Mass: 531.15293139
• SMILES: c1(=O)c2c(occ1c1cc3c(OCCO3)cc1)cc(cc2O)OCC(=O)N[C@@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H25NO9/c1-35-29(34)21(11-17-5-3-2-4-6-17)30-26(32)16-38-19-13-22(31)27-25(14-19)39-15-20(28(27)33)18-7-8-23-24(12-18)37-10-9-36-23/h2-8,12-15,21,31H,9-11,16H2,1H3,(H,30,32)/t21-/m1/s1
• InChIKey: VUAWWDOTSSJERT-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-phenylpropanoate
• IUPAC Traditional name: methyl (2R)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxy}acetamido)-3-phenylpropanoate

Database IDs

• PubChem SID: 164236662
• PubChem CID: 5541657

CALCULATED PROPERTIES

• Acid pKa: 8.515629
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 3.7827337
• LogD (pH = 7.4): 3.751357
• Log P: 3.783149
• Molar Refractivity: 137.9118 cm^3
• Polarizability: 53.541607 Å^3
• Polar Surface Area: 129.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds